[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone

C11H7F6N3O2 — CID 819312

IUPAC[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(C(F)(F)F)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C11H7F6N3O2/c12-10(13,14)7-4-9(22,11(15,16)17)20(19-7)8(21)6-2-1-3-18-5-6/h1-3,5,22H,4H2/t9-/m0/s1
InChIKeyVGQSDRHRKZQYLB-VIFPVBQESA-N
MW327.18 g/mol
LogP2.10
Rot. Bonds1

About [(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone

[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (PubChem CID 819312) has the molecular formula C11H7F6N3O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is [(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
PubChem CID819312
Molecular FormulaC11H7F6N3O2
Molecular Weight327.18 g/mol
Exact Mass327.04
IUPAC Name[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(C(F)(F)F)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C11H7F6N3O2/c12-10(13,14)7-4-9(22,11(15,16)17)20(19-7)8(21)6-2-1-3-18-5-6/h1-3,5,22H,4H2/t9-/m0/s1
InChIKeyVGQSDRHRKZQYLB-VIFPVBQESA-N
XLogP2.10
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 3147342
[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 685721
[(5R)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 692515
[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 768861
[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 571576
[(5R)-5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 1369065
[5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3838990
(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-pyridin-3-ylmethanone
CID 2845042
[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 831754
[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 3157637
[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 1092676
(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)-pyridin-3-ylmethanone
CID 571594

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (CID 819312) is [(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1N=C(C(F)(F)F)C[C@]1(O)C(F)(F)F.
What is the InChIKey of [(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is VGQSDRHRKZQYLB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H7F6N3O2/c12-10(13,14)7-4-9(22,11(15,16)17)20(19-7)8(21)6-2-1-3-18-5-6/h1-3,5,22H,4H2/t9-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone has a molecular weight of 327.18 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 819312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).